3-phenyl-1-propylpyrazole-4-carboxylic acid

C13H14N2O2 — CID 61266498

IUPAC3-phenyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C13H14N2O2/c1-2-8-15-9-11(13(16)17)12(14-15)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17)
InChIKeyKPROVRWOKLOPBP-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.66
Rot. Bonds4

About 3-phenyl-1-propylpyrazole-4-carboxylic acid

3-phenyl-1-propylpyrazole-4-carboxylic acid (PubChem CID 61266498) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-phenyl-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-1-propylpyrazole-4-carboxylic acid
PubChem CID61266498
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-phenyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C13H14N2O2/c1-2-8-15-9-11(13(16)17)12(14-15)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17)
InChIKeyKPROVRWOKLOPBP-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 3-phenyl-1-propylpyrazole-4-carboxylic acid (CID 61266498) is 3-phenyl-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-phenyl-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-phenyl-1-propylpyrazole-4-carboxylic acid is CCCn1cc(C(=O)O)c(-c2ccccc2)n1.
What is the InChIKey of 3-phenyl-1-propylpyrazole-4-carboxylic acid?
The InChIKey is KPROVRWOKLOPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-8-15-9-11(13(16)17)12(14-15)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17).
What are the key properties of 3-phenyl-1-propylpyrazole-4-carboxylic acid?
3-phenyl-1-propylpyrazole-4-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61266498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).